(1R,2S,3R)-2-benzoyl-3-(2-methylpropyl)cyclopropane-1-carbaldehyde

C15H18O2 — CID 134999793

IUPAC(1R,2S,3R)-2-benzoyl-3-(2-methylpropyl)cyclopropane-1-carbaldehyde
SMILESCC(C)C[C@@H]1[C@@H](C=O)[C@H]1C(=O)c1ccccc1
InChIInChI=1S/C15H18O2/c1-10(2)8-12-13(9-16)14(12)15(17)11-6-4-3-5-7-11/h3-7,9-10,12-14H,8H2,1-2H3/t12-,13-,14+/m1/s1
InChIKeyYBAAHZDYFDUXGW-MCIONIFRSA-N
MW230.31 g/mol
LogP2.98
Rot. Bonds5

About (1R,2S,3R)-2-benzoyl-3-(2-methylpropyl)cyclopropane-1-carbaldehyde

(1R,2S,3R)-2-benzoyl-3-(2-methylpropyl)cyclopropane-1-carbaldehyde (PubChem CID 134999793) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is (1R,2S,3R)-2-benzoyl-3-(2-methylpropyl)cyclopropane-1-carbaldehyde.

Molecular Properties

Compound Name(1R,2S,3R)-2-benzoyl-3-(2-methylpropyl)cyclopropane-1-carbaldehyde
PubChem CID134999793
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Name(1R,2S,3R)-2-benzoyl-3-(2-methylpropyl)cyclopropane-1-carbaldehyde
SMILESCC(C)C[C@@H]1[C@@H](C=O)[C@H]1C(=O)c1ccccc1
InChIInChI=1S/C15H18O2/c1-10(2)8-12-13(9-16)14(12)15(17)11-6-4-3-5-7-11/h3-7,9-10,12-14H,8H2,1-2H3/t12-,13-,14+/m1/s1
InChIKeyYBAAHZDYFDUXGW-MCIONIFRSA-N
XLogP2.98
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-[(1S,2S,3R)-2-benzoyl-3-methylcyclopropyl]propan-2-one
CID 11790611
[(1R,2R,3S)-2-[(1R)-1-hydroxyethyl]-3-methylcyclopropyl]-phenylmethanone
CID 73293861
(1R,2S,3R)-2-(4-bromobenzoyl)-3-phenylcyclopropane-1-carbaldehyde
CID 101448676
(1R,2S,3R)-2-benzoyl-3-(4-nitrophenyl)cyclopropane-1-carbaldehyde
CID 102104980
(1R,2S,3R)-2-benzoyl-3-(2-nitrophenyl)cyclopropane-1-carbaldehyde
CID 134948826
2-(2-benzoyl-3-phenylcyclopropyl)acetyl chloride
CID 72801553
[(2S,3R)-2,3-diphenylcyclopropyl]-phenylmethanone
CID 13111202
1-[(2R,3R,4R,5S)-3-benzoyl-5-methyl-4-phenacyloxolan-2-yl]ethyl acetate
CID 11079759
(3R)-3-hydroxy-1-phenylbutan-1-one
CID 5324981
(2S)-2-methyl-3-oxo-3-phenylpropanal
CID 93475619
(2,4-dihydroxyoxolan-3-yl)-phenylmethanone
CID 174518097
[(2S,3R)-3-ethyloxiran-2-yl]-phenylmethanone
CID 10866861

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R)-2-benzoyl-3-(2-methylpropyl)cyclopropane-1-carbaldehyde?
The IUPAC name of (1R,2S,3R)-2-benzoyl-3-(2-methylpropyl)cyclopropane-1-carbaldehyde (CID 134999793) is (1R,2S,3R)-2-benzoyl-3-(2-methylpropyl)cyclopropane-1-carbaldehyde.
What is the SMILES notation for (1R,2S,3R)-2-benzoyl-3-(2-methylpropyl)cyclopropane-1-carbaldehyde?
The canonical SMILES for (1R,2S,3R)-2-benzoyl-3-(2-methylpropyl)cyclopropane-1-carbaldehyde is CC(C)C[C@@H]1[C@@H](C=O)[C@H]1C(=O)c1ccccc1.
What is the InChIKey of (1R,2S,3R)-2-benzoyl-3-(2-methylpropyl)cyclopropane-1-carbaldehyde?
The InChIKey is YBAAHZDYFDUXGW-MCIONIFRSA-N. The full InChI is InChI=1S/C15H18O2/c1-10(2)8-12-13(9-16)14(12)15(17)11-6-4-3-5-7-11/h3-7,9-10,12-14H,8H2,1-2H3/t12-,13-,14+/m1/s1.
What are the key properties of (1R,2S,3R)-2-benzoyl-3-(2-methylpropyl)cyclopropane-1-carbaldehyde?
(1R,2S,3R)-2-benzoyl-3-(2-methylpropyl)cyclopropane-1-carbaldehyde has a molecular weight of 230.31 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R)-2-benzoyl-3-(2-methylpropyl)cyclopropane-1-carbaldehyde is sourced from PubChem (CID 134999793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).